Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
79718
P00523
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCO
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3KAG_1_k12
0
-4
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177
O74036
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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ATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVLAHSATLRVYLRKGKGGKRIARLIDAPLPEGEAVFSITEKGIEDFHAA
5FOX_2_k12
0
-1.6
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174
Q9LSV0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3PEF_4_k12
0
-2.4
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446875
Q8XE87
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s1
P22483
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4CBK_2_k12
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s662
A0A2I2F2I5
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7EGV_3_k12
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1K8Q_1_k12
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44216754
P00157
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3JUO_1_k12
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6PFE_3_k12
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439427
Q5QZC0
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5HUU_2_k12
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s583
O04385
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5CVJ_2_k12
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1110
P0C0Y9
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
EdEqTwCaFaDdKpYqTvGrNdTiYgRdVqGqDdTwYdEwRgPcKpDpSlMeIiWwDiCkTgCqIhGrApGvRnGsRdIiSdCiTdIlAqNqRwCaHaEdGpGsQdSiYgKgIaGaDdTwWdRkRdPaHdEpTpGpGrYaMiLwEiCkVgCqLnGrNnGrKnGnEdWmTdCiKhPgIdEdTdLdTdGdQdYdDpKpNvLdVdTdTdVdEdEdEd
EETCFDKYTGNTYRVGDTYERPKDSMIWDCTCIGAGRGRISCTIANRCHEGGQSYKIGDTWRRPHETGGYMLECVCLGNGKGEWTCKPIETLTGQYDKNLVTTVEEE
2RKZ_2_k12
0
-3.4
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s856
P80025
[CH0][=CH0][Branch1][#Branch2][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][H][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring1][=N][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][H]
O=C(NC1NCNC2=C1NCN2)c1cccs1
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NFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
5ANJ_1_k12
2
-6.9
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s626
Q59140
[CH1][Branch2][Ring1][O][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH0][Ring1][#Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][...
NC1C=C(C(F)(F)F)C(C2C=C(N3CCOCC3)NC(N3CCOCC3)N2)=CN1
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5M7E_2_k12
1
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s428
Q9UTM9
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MAPSRANTKVIVVGGGGTIGSSTALHLVRSGYTPSNVTVLDAYPIPSSQSAGNDLNKIMDADADPAADAARQMWNEDELFKKFFHNTGRLDCAHGEKDIADLKKRYQNLVDWGLDATVEWLDSEDEILKRMPQLTRDQIKGWKAIFSKDGGWLAAAKAIKAIGEYLRDQGVRFGFYGAGSFKQPLLAEGVCIGVETVDGTRYYADKVVLAAGAWSPTLVELQEQCVSKAWVYGHIQLTPEEAARYKNSPVVYNGDVGFFFEPNEHGIIKVCDEFPGFTRFKMHQPFGAKAPKRISVPRSHAKHPTDTIPDASIVRIRRAI...
6Y4J_2_k12
1
-13.8
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1567
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKKELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
109L_1_k12
0
-1.9
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8134
G3XAP7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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GAMGSDGLYVIDKGAGWILGEPSVVSSQILNPNETGTFSQSLTKSKEVSINVNFSVGFTSEFIQASVEYGFGITIGEQNTIERSVSTTAGPNEYVYYKVYATYRKYQAIRISHGNISDDGSIYKLTGIWLSKTSADSLGNIDQGSLIETGERCVLTVPSTDIEKEILDLAAATERLNLTDALNSNPAGNLYDWRSSNSYPWTQKLNLHLTITATGQKYRILASKIVDFNIYSNNFNNLVKLEQSLGDGVKDHYVDISLDAGQYVLVMKANSSYSGNYPYSILFQKF
3ZIW_1_k12
0
-2.9
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s1118
P9WNX1
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CC1=Nc2c([nH]c(=O)[nH]c2=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1O
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4L4V_2_k12
1
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8189
Q33862
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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7QMN_3_k12
0
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s668
P9WFK7
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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5KY9_2_k12
1
-9.5
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Q9KD67
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6MSW_1_k12
0
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64689
P04850
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1Z4X_2_k12
2
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444205
P30291
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4PBW_1_k12
0
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6128
K5BDL0
[CH2][CH2][CH0][=Branch1][C][=OH0][CH1][=CH0][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][O][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][CH0][Ring1][=Branch1][=OH0]
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
CdPdHdSdDqTeLaTeIqDdPlMqIpTpDdLvApGvEsTlSvRvLvRlAvAsGdPlLwTgRwIyDaLyLpGnVrPiAfLiAeVgTlGaHqTvLvAqRqQvLvLlTaDdTqRlLkVfKlDaIcNvAqWaSvLcWvQvSvGvTvVdTdRlQqWrPlLcIpGvMlIrDpVaDfRdSaMlFrThVdDdGdPpEvHnRcRvLrRcIvKlTlTlQvAcLqTdRqRvRnLcDvAvLlKqPvTvIlElRvYlVlAvEvLlLvDvDvLvEcRvAqGqApDpGfAdVkVdDwLcKlSvVsFhAlYqPvLsPlMlRsVsIlScAvLqMaGv...
CPHSDTLTIDPMITDLAGETSRLRAAGPLTRIDLLGVPALAVTGHTLARQLLTDTRLVKDINAWSLWQSGTVTRQWPLIGMIDVDRSMFTVDGPEHRRLRIKTTQALTRRRLDALKPTIERYVAELLDDLERAGADGAVVDLKSVFAYPLPMRVISALMGVPSEDQEQLLTWYKAFFSILTPQDERLRVIDEMHGYFTEMVRRKTAEPGDDLTSALIYATDGETPLTEEEVIGNLQALVAAGHETTVSLILTAVRALLSHPEQLRLVRDGEIGWETAIEETLRWDGPVIHLLMRFATEDIDLGDAVIPRGEGVVMSYRAI...
4JBT_2_k12
1
-10.5
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444655
P00760
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3GY7_2_k12
2
-5.5
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s736
O31773
[CH3][NH0][Branch2][Ring2][#Branch1][CH2][CH0][=CH1][NH0][Branch1][C][H][CH1][CH0][=Branch1][Ring2][=NH0][Ring1][#Branch1][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][=C][H][CH0][=CH1][CH1][=CH0][Branch2][Ring1][O][CH0][Branch2][Ring1][=B...
CN(CC1=CNC2NC(N)NC(N)C2=N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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KNEDESKYLDQVRYILKNGERIDDRTGVGTISVFGMHSVYSLRNGVVPVLTTKRVYWKGVVEELLWFIRGDTNAKHLSEKGVRIWDANGSRQFLDQCGFSDRSEGDLGPIYGFQWRHCGAEYRGMDTDYTNQGIDQLSEIIDLIKNEPHSRRIILSAWNVKDLKLMALPPCHTLAQFAVRNGELSCQLYQRSGDMGLGVPFNLASYGLLTHMIAHVCGLKTGHLCHVLGDAHVYMNHVDALQEQLKRQPRQFPTVRFIGNIKTIDDFTYESIVLENYQPMPAIKMAM
7DP4_3_k12
1
-8.7
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s476
P60016
[C@@H1][Branch2][Ring1][#C][CH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH2][C@H1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH0][=CH0][Ring1][#Branch2][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][CH2][C@@H1][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][C...
Cc1ccc(S(=O)(=O)N[C@H]2CNC[C@H](C(=O)NCC3c4ccccc4Oc4ccccc43)C2)cc1
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4GJC_1_k12
1
-12.7
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25150859
P32882
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Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@H]3O)O2)c(=O)[nH]c1=O
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4LY3_4_k12
1
-10.5
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4BIO_1_k12
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311
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5ZHP_2_k12
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92332561
P01857
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5HGV_2_k12
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s142
P16928
[CH0][Branch1][=C][OH0][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#C][CH2][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1]
Clc1cccc(COc2ccccc2CNCC2=CC=CNC2)c1
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8D23_2_k12
1
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447053
P04048
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6T9P_3_k12
0
-3.5
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16048574
P01008
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CC[C@H](C)CCCCCCCCCCC(=O)O
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6ALW_2_k12
1
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s299
P02945
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4J16_1_k12
1
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446996
P11838
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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4UO7_7_k12
0
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s583
P67999
[C@H1][Branch2][Ring2][Branch1][CH0][Branch2][Ring1][S][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Branch1][CH2][CH2][CH2][NH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][H][CH2][OH0][H][=OH0][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][NH0][Branch2][Ring2][=Br...
NCCCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CO)CCCNC(N)=[NH2+]
DdMdWdIdEdRdTdAdDdIdSdWdEdSpDpAdEdIdTdGdSdSdEdRdVaDdVwRdLaDeDpDvGgNdFtQgLhMcNpDdPpGpApGdGhGdGdGdGfGkVdLfWdDdTdKvEdYwKfKaGaDdTlTpTfGdVkYaRfIdMwTdRaGdLpLvGgSiYwQtAlGaAiGaVgMrVdEpGsVkFtHkTfLfWcHpTsTcKvGqAdAwLdMhShGhEpGtRiLwDgPwYgWmGhStVnKvElDrRmLtCmYtGdGfPwWdKaLaQaHaKaWdNpGlQpDdEkVkQwMwIqVfVpEaPiGpKdNdVtKdNiVdRiTgKrPwGdVw...
DMWIERTADISWESDAEITGSSERVDVRLDDDGNFQLMNDPGAGGGGGGGVLWDTKEYKKGDTTTGVYRIMTRGLLGSYQAGAGVMVEGVFHTLWHTTKGAALMSGEGRLDPYWGSVKEDRLCYGGPWKLQHKWNGQDEVQMIVVEPGKNVKNVRTKPGVFKTPEGEIGAVTLDFPTGTSGSPIVDKNGDVIGLYGNGVIMPNGSYISAIVQGKRMDEPIGGVLWYKKGDTTTGVYRIMTRGLLGSYQAGAGVMVEGVFHTLWHTTKGAALMSGEGRLDPYWGSVKEDRLCYGGPWKLQHKWNGQDEVQMIVVEPGKNVK...
3E90_1_k12
1
-9.1
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92824
P93243
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C[C@@H](O)C(=O)O
PdDdLdTdApTlDrLvAlRlHvRvWlLcTvDaNfSeWaTaRcPlTpWdTdVlAvEvLlElAvAlKcApGpRfTaIeSeVeVeLePeAdLaNqEqEqEvTfVqGlGvVqVlElTlIaRvPvLcLdGpGtLrVhDpEaLyIeVyLeDySaGdShTpDdDcTnEvIvRsAnMvAvAsGpAhRhVyIdSyRlEcVrAlLpPvEvVdAdPdQdPdGaKrGlEsVsLvWqRsSvLlAsAvTdTdGgDqIkIyVkFfIdDySrDnLdIpDdPhDhPsMcFlVvPvKsLqVcGpPcLvLrLpSpEpGqVaHfLkVeKaGeFdYeRaRe...
PDLTATDLARHRWLTDNSWTRPTWTVAELEAAKAGRTISVVLPALNEEETVGGVVETIRPLLGGLVDELIVLDSGSTDDTEIRAMAAGARVISREVALPEVAPQPGKGEVLWRSLAATTGDIIVFIDSDLIDPDPMFVPKLVGPLLLSEGVHLVKGFYRRPLGGGRVTELVARPLLAALRPELTCVLQPLGGEYAGTRELLMSVPFAPGYGVEIGLLVDTYDRLGLDAIAQVNLGVRAHRNRPLTDLAAMSRQVIATLFSRCGVPDSGVGLTQLVDRPPMNTLRGHHHHHH
7P5L_1_k12
0
-4.4
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753
P14489
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdDdPpNqFkWdLkQdVwQdEaSeVdTeVaQeEaGqLaCkVdLkVtPwCmTfFiFdHhPdIqPdYpYvDlKvNpSfPaVkHkGkYfWkFaRfEpGpAdIdIvSvRpDaSfPgVlAeTiNpKpLvDvQgEdVhQdEpEvTnQvGpRaFwRyLqLpGdDrPvSvRhNrNiCrSmLiSmIgVgDnAdRdRqRvDvNfGhSkYmFwFmRwMmEdRrGpSpTdKiYdSiYdKpSpPpQiLhSgVyHhVyThDhLpTdGdDpPpNqFwWdLkQdVwQdElSeVdTeVaQeEaGqLaCkVdLkVtPwCiTfFiFgHhPdIqPdYpYv...
GDPNFWLQVQESVTVQEGLCVLVPCTFFHPIPYYDKNSPVHGYWFREGAIISRDSPVATNKLDQEVQEETQGRFRLLGDPSRNNCSLSIVDARRRDNGSYFFRMERGSTKYSYKSPQLSVHVTDLTGDPNFWLQVQESVTVQEGLCVLVPCTFFHPIPYYDKNSPVHGYWFREGAIISRDSPVATNKLDQEVQEETQGRFRLLGDPSRNNCSLSIVDARRRDNGSYFFRMERGSTKYSYKSPQLSVHVTDLT
6D49_1_k12
0
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2E4Y_1_k12
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3O5I_1_k12
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93514108
P04637
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7B4E_4_k12
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1PST_1_k12
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174
O53871
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4KEP_1_k12
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439357
P01556
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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7LVB_1_k12
2
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679
Q5REY6
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7G9A_2_k12
0
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4A35_1_k12
0
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753
P11172
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLG
3BGJ_1_k12
0
-2.6
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174
P27707
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
LdDfLqTvQvHlEqIvQvAlLvTvMfKlYaNrLqArDdAlHfTfHaQaRdQdSdApSvQlQvSvIlVvSvRcLlPvQvLlWvYvEcAlEvEpGdLdQqAvTvYlEvKlRlFlTvEvAlFvFcQvLqHlRvQqPvTvAcLvVvKvNvKlTkMdLkSdYlAfAlSlIvSlTlMlVlAvGlMvFvLcKvKvEvRvLwAaVeTeLeIeEfPlCaFgDqNvLsYvDvVsLnAvNvMsDvVhPhLyYhPyIdDyEpSvVcFlYvDdVlDvRrIvYqPvEvLcEvRvRpVvRpTiDqAeLyFeLyVeDaPcNgNpPpTfGqFaShLs...
LDLTQHEIQALTMKYNLADAHTHQRQSASQQSIVSRLPQLWYEAEEGLQATYEKRFTEAFFQLHRQPTALVKNKTMLSYAASISTMVAGMFLKKERLAVTLIEPCFDNLYDVLANMDVPLYPIDESVFYDVDRIYPELERRVRTDALFLVDPNNPTGFSLLRHGRKGFEEVVRFCKDHDKLLLIDFCFASFTLFEPELARFDMYELLENSGVRYLAIEDTGKTWPVQDAKCALITASDDIWETVYNLHTSVLLNVSPFVLNMLTQYVRDSAADRLASVREVLTRNRECARKTLDGSILEYQEPVVKVSVAWFRVDHPELT...
6C3D_1_k12
0
-2.8
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753
P0A2U4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIGGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
6PCW_2_k12
0
-2.6
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75949
P02699
[CH3][CH0][=CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Ring1][=C][H]
Cc1[nH]c2ccccc2c1CCN
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
7BS6_2_k12
2
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20946727
795538
[CH3][NH0][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][=CH0][Ring1][=Branch2][CH1][=CH0][Branch2][Ring1][N][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][#Branch2][CH0][Branch1][Bra...
CC(C)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)cc1
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QLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEKM
5OV8_1_k12
1
-8
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16750039
P0DTD1
[CH0][Branch2][Ring1][=N][CH2][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=OH0][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][N][OH0...
C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCN3CCCCC3)ccc12
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SLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHA
2IOG_1_k12
1
-12.1
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5232593
Q76LV2
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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3NO6_4_k12
0
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24798728
P0C003
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][S]
O=C(O)[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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8PC3_1_k12
0
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6503
P30387
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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7H8F_3_k12
0
-2.8
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174
P00918
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5GQL_1_k12
0
-2.4
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31275
P39900
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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6ELA_1_k12
0
-2.9
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444205
Q58752
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6A3W_1_k12
0
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174
O14965
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6X9K_1_k12
0
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445184
Q6P988
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4CVU_1_k12
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174
Q8RQU9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdAaGaLfGfNfVwTdGdAwVdAdSdGqDqSkLiTkLtTwLtDdNpGpTdSpAqStDkIiLwEiLwDgVcLqSeEqEfLkLiRkViDkYtRfPhSsGpAdAdPkSfPdSfTdPlMqIfDdPpDpAfSdWgDdArVqGrAwTdIwDaTpSpGdDaPfItVwVtThThPqRfMkRiIwEtIfAgRrTgPgAtRkMiTwIiKaKtAnDvGrThTtLaLkWiEaPdApSrGhGaVdFdEqDfGwVgRkFiQfRgGqSlTpDwNwIkYaGfIfRkSaFdNaApQvEdDdVgGdGdLgLtRcNqSfSdDfHdPkAaHaAcGdQdQh...
MAGLGNVTGAVASGDSLTLTLDNGTSASDILELDVLSEELLRVDYRPSGAAPSPSTPMIDPDASWDAVGATIDTSGDPIVVTTPRMRIEIARTPARMTIKKADGTTLLWEPASGGVFEDGVRFQRGSTDNIYGIRSFNAQEDVGGLLRNSSDHPAHAGQQGDAGGPFMWSTAGYGVLVDSDGGYPYTDTTGKLEFYYGGTPTEGRRYTKTNVEYYIMVGEPKEIMASYAQVTGTAPMLPKWSLGFMNFEWGIDQDELEAHVDGYRARNIPIDAFALDYDWMDYGEDNYGEFRWNTDNFPDAATTQLKEDMEAEGIRLIGI...
5X7S_1_k12
0
-2.6
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3771612
P37173
[CH2][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH0][Branch1][#Branch2][NH0][Branch1][C][H][NH0][Branch1][C][H][H][=OH0]
NNC(=O)Cc1ccc(F)cc1
SdYlGvSvRvIdEdRpElQlHvHqLqIlEvSlIvElKvSlTlQvYvMcAlKvRvRlIqGkAaLkIeSkVeAaRdDpTdGdMpDvDvYqIlEvTqGfIaPfLdNqAaKaIrShSnQvLvLrInNvIqFrIdPpNpTdPpLfHnDqGaAyVfIyIdKyGdNrEgIrAgSgAgAnStYfLaPdLfSaDpSdPpFpLpSdKpEpLdGdTrRsHvRrAsAqLlGrInSqEcVpThDqSiIkTmIwViVqSgEsEvTnGsGfIiSwLiTdKhGnGnEdLiFdRtDrVdSdEsEvErLsHsKvIvLsLsKvErLrVd
SYGSRIEREQHHLIESIEKSTQYMAKRRIGALISVARDTGMDDYIETGIPLNAKISSQLLINIFIPNTPLHDGAVIIKGNEIASAASYLPLSDSPFLSKELGTRHRAALGISEVTDSITIVVSEETGGISLTKGGELFRDVSEEELHKILLKELV
8S49_1_k12
2
-5.4
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s587
A7LXU3
[ClH0][CH0][=CH0][Branch1][=N][NH0][Branch1][C][CH3][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3][NH0][Branch1][C][H][CH1][Branch1][P][NH0][Branch1][#Branch2][CH2][C@@H1][C@@H1][Branch1][C][CH3][CH2][Ring1][Ring2][CH2][CH2][OH0][CH3][CH1][=CH0][Ring2][Ring1][#Branch1][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][C@@H...
COCCN(C[C@H]1C[C@@H]1C)C1C=C(C2NN[C@@H]([C@](C)(N)Cc3ccccc3)O2)C(Cl)=C(N(C)S(C)(=O)=O)N1
EdMqVwDqNqLwRkGfKaSlGvQqGaYiYwVgEwMkTwVwGaSpPpPtQdTiLfNtIaLgVeDkTlGqSaSfNaFwAeVfGaAcRvAvRvPvGcHlSlPlFcFcVlLcHvRdYtYdQvRvQvLpSgSpTfYkRaDfLpRpKdGkVwYkVaPdYdTvQfGkAiWfAiGfEtLkGiTwDtLwVmSdIgPpHnGaPdNpVdTiVfRiAaNiIyAtAhItThEgSmDdKrFdFhIdNnGpSrNrWgEgGiIyLqGhLpAaYaAlEcIrAhRpPpDhDsSvLrEgPgFvFlDsSrLvVvKvQvTdHvVqPaNsLkFwSkLwQaLa...
EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGARARPGHSPFFVLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQ...
2NTR_1_k12
1
-10.1
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s258
P0DTC1
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NC1=C2NCN([C@@H]3O[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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4F86_1_k12
1
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753
P00323
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3ECD_1_k12
0
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s223
Q3L887
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6KSB_1_k12
1
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753
P0A433
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2Y9G_4_k12
0
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974
C0R4Y0
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
NC(=O)C(=O)O
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4PLT_2_k12
0
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5288834
P15316
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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1TR7_3_k12
0
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20562952
P17900
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCC(O)O
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HMSSFSWDNCDEGKDPAVIRSLTLEPDPIVVPGNVTLSVVGSTSVPLSSPLKVDLVLEKEVAGLWIKIPCTDYIGSCTFEHFCDVLDMLIPTGEPCPEPLRTYGLPCHCPFKEGTYSLPKSEFVVPDLELPSWLTTGNYRIESVLSSSGKRLGCIKIAASLKGI
2AG2_6_k12
2
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8117
P92506
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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AQRVKITTTATPGEIELAFEDTGTGLPVLLVHGFPLDRTMWKAQREELCDEFRVIVPDLRGFGESQVIPGVATMEAMADDLAGLCNHLGLTGKIVLGGLSMGGYVAFAFARKYRDRLAGLILCDTRARPDSPEAKENRRRVAERVRREGPGFIAEEMIPRLCCESTFRNHPEVIEKIRQMILSAPPEGVAAAALGMAERPDSTDLLPALSCPTLVLVGQFDAISPPEEMEAMARTIPQSQFVVIPDAGHLPPMEQPERVTQAIREWLRKVHTEA
4UHD_1_k12
0
-2.9
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s693
P30405
[CH0][Branch2][Ring1][=Branch1][CH2][NH0][Branch1][P][CH0][Branch1][=N][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][=OH0][H][=CH1][CH0][Branch1][P][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH0][Ring1][#Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring2][Ring1][=N]
CCOC(=O)CNC(=O)NCc1cccc(C2=CCNC=C2N)c1
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5CCN_4_k12
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444205
P07550
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2HL6_5_k12
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s679
570818
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CC1=C2NCNC2=C(N)NC1
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5CLA_1_k12
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s692
A3MU81
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CC[C@@H]1C(=O)N(C)C2=CNC(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)N[C@@H]2N1C1CCCC1
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6MF9_1_k12
1
-7.1
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s727
P0C6U8
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CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc1ccccc1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
3TNT_1_k12
1
-7.9
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90255
Q29980
[CH2][Branch1][#Branch2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCO
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2WY3_3_k12
0
-3.8
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679
Q9UGL1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5FZA_2_k12
0
-2.7
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444205
P11610
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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GIGPVADLTITNAAVSPDGFSRQAVVVNGGTPGPLITGNMGDRFQLNVIDNLTNHTMLKSTSIHWHGFFQKGTNWADGPAFINQCPISSGHSFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPNDPAADLYDVDNDDTVITLVDWYHVAAKLGPAFPLGADATLINGKGRSPSTTTADLSVISVTPGKRYRFRLVSLSCDPNYTFSIDGHNMTIIETDSINTAPLVVDSIQIFAAQRYSFVLEANQAVDNYWIRANPNFGNVGFTGGINSAILRYDGAAAVEPTTTQTTSTAPLNEVNLHPLVATAVPGSPVAG...
1KYA_1_k12
2
-5.3
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65064
P0DJU1
[CH2][CH0][=CH0][Branch2][Branch1][#Branch1][OH0][C@H1][Branch2][Ring1][Branch1][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][N][C@@H1][Ring2][Ring1][C][OH0][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][C...
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
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AMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFGALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSER
4AWM_1_k12
0
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s245
O67099
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171854926
P03951
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C=C1C[C@]2(C(=O)OC)C[C@H]1C(=O)[C@@H](C(=O)OC(C)(C)C)C2
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8PT3_3_k12
2
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798
P13254
[NH0][Branch1][C][H][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
c1ccc2[nH]ccc2c1
HdMaKaReIeAeIeVeGaAlGfQdSlGrLlQlLlGlLlGlLvLlAvAvGpYhEaVyTeMyFeSdNqRdTaGlElDcIlRqRpGaKfVfMdSaSqQqCwMaFdDdTvSlLvQvIlEcRvDvLsGvLqDpHpWcAvSpDfCfPdTwVaDfGkIaGwLeAfVePcHdPpEpQdKpGqAdKtVpIfDtWdAmAaRtLaNpAdStAiQaSgVeDtQrRsLpKrIsPsAvWsMvDvEvFsQvKvKsGrGyEhLyVhFyKdDpAdGdIlDvEvLvEvAvCcTlQvSvHgDlLaTyLeVyAeShGfKpGdEpIrSlKpLlFfEaRfDd...
HMKRIAIVGAGQSGLQLGLGLLAAGYEVTMFSNRTGEDIRRGKVMSSQCMFDTSLQIERDLGLDHWASDCPTVDGIGLAVPHPEQKGAKVIDWAARLNASAQSVDQRLKIPAWMDEFQKKGGELVFKDAGIDELEACTQSHDLTLVASGKGEISKLFERDAHKSPYDKPQRALALTYVKGMAPREPFSAVCFNLIPGVGEYFVFPALTTTGPCEIMVFEGVPGGPMDCWADVKTPEEHLARSKWILDTFTPWEAERCKDIELTDDNGILAGRFAPTVRKPVATLPSGRKVLGLADVVVLNDPITGQGSNNAAKCADTYLK...
7Z94_1_k12
2
-6.1
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444205
Q9H2X3
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
CdRqHaCdPdKpDqWwTdFgFdQdGfNkCtYkFhMwSdNpSwQwRfNfWqHvDvSqVqTvAvClQvEvVvRvAwQgLqVaVdIdKdTdApEvEvQvNvFvLvQlLvQvTpSqRvSvNvRfFkSeWfMgGqLwSwDcLvNpQpEpGpTwWiQdWgVvDvGgShPtLqSdPpSvFlQvRvYqWeNdSpGpEpPpNpNcSvGvNhEfDtCtAwEiFqShGhSnGgWiNyDgNhRrCrDrVdDiNgYiWtImCiKmKdPgAhAd
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1K9J_1_k12
0
-4.3
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753
P0CJ83
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdMaVpIdSdEpKvVlRlKvAlLlNlDvQlLlNlRlElIlYlSlSlYvLqYlLqSlMvAlTlYaFcDvAvEvGvFlKnGlFsAsHlWlMsKnKvQvAsQvEvEsLnTvHvAsMvKlFsYqEvYvIcYvRvRrGvGhRhVhEdLhEdAdIhEdKdPhPdSrNyWaNpGdIdKlDrAsFlEvAvAvLlKvHsElEvFvVsTlQvSsIlYvNvIsLlEvLvAcSvEvEvKvDvHvAvTvVnSvFsLsKvWvFvVnDvEvQsVvEvEsEnDvQvVsRvEvIvLsDvLqLvEvKvAcNvGpQvMvSvVsIvFvQvLvDsRvYvLs...
MMVISEKVRKALNDQLNREIYSSYLYLSMATYFDAEGFKGFAHWMKKQAQEELTHAMKFYEYIYRRGGRVELEAIEKPPSNWNGIKDAFEAALKHEEFVTQSIYNILELASEEKDHATVSFLKWFVDEQVEEEDQVREILDLLEKANGQMSVIFQLDRYLGQRE
6TXM_2_k12
0
-2.7
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448538
P04117
[CH1][Branch1][=C][CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH3][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][N]
CCC(c1ccccc1)C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1
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KPYNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWAKHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMDEDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIEDVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQHFYNIKLEGVPMHKLFLEMLEA
1S9Q_1_k12
1
-10.1
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s684
Q9NP87
[C@H1][Branch2][Ring1][=Branch1][CH0][Branch1][Ring2][CH2][OH0][H][=N+1][Branch1][N][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][H][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCC[C@H](O)C(CO)=[NH+]C(=O)CCCCCCC
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RVADTVGSGPVNSESIPALTAAETGHTSQVVPSDTMQTRHVKNYHSRSESTVENFLCRSACVFYTTYKNHDSDGDNFAYWVINARQVAQLRRKLEMFTYARFDLELTFVITSTQEQSTTQGQDTPVLTHQIMYVPPGGPVPTKVNSYSWQTSTNPSVFWTEGNAPPRMSIPFIGIGNAYSMFYDGWARFDKQGTYGISTLNSMGTLYMRHVNGGGPGPIVSTVRIYFKPKHVKTWVPRPPRLCQYKKAGNVNFIPTSVTEGRTDITTMKTTGLPTLATPGSNQFLTSDDFQSPSAMPQFDVTPEMDIPGQVNNLMEIAEV...
1MQT_1_k12
1
-7.8
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174
P03007
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1J53_2_k12
0
-2.4
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8172
P0DTC2
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3IB4_1_k12
0
-3.2
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s52
P25440
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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5DK5_2_k12
2
-5.2
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753
Q24498
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6J6P_1_k12
0
-2.7
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s73
P14779
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5B4T_2_k12
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444205
O58456
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5BO6_1_k12
2
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s39
273871
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3GO4_2_k12
1
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